1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine

C19H23F2N7OS — CID 139358386

About 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine

1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine (PubChem CID 139358386) has the molecular formula C19H23F2N7OS and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
• PubChem CID: 139358386
• Molecular Formula: C19H23F2N7OS
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.17
• IUPAC Name: 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
• SMILES: CSNC[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC(C)(C)O1
• InChI: InChI=1S/C19H23F2N7OS/c1-19(2)10-27(9-12(29-19)7-25-30-3)17-6-14(23-11-24-17)15-8-22-16-5-4-13(18(20)21)26-28(15)16/h4-6,8,11-12,18,25H,7,9-10H2,1-3H3/t12-/m1/s1
• InChIKey: OPWKRFOLVCEIFY-GFCCVEGCSA-N
• XLogP: 2.98
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?

The IUPAC name of 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine (CID 139358386) is 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine.

What is the SMILES notation for 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?

The canonical SMILES for 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine is CSNC[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC(C)(C)O1.

What is the InChIKey of 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?

The InChIKey is OPWKRFOLVCEIFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23F2N7OS/c1-19(2)10-27(9-12(29-19)7-25-30-3)17-6-14(23-11-24-17)15-8-22-16-5-4-13(18(20)21)26-28(15)16/h4-6,8,11-12,18,25H,7,9-10H2,1-3H3/t12-/m1/s1.

What are the key properties of 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?

1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine has a molecular weight of 435.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 139358386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).